5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide

C19H17ClN4O4 — CID 20795806

IUPAC5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCN(C)C(=O)c1c[nH]cc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1=O
InChIInChI=1S/C19H17ClN4O4/c1-23(2)17(26)12-8-21-9-13(16(12)25)22-15-14(20)18(27)24(19(15)28)10-11-6-4-3-5-7-11/h3-9,22H,10H2,1-2H3,(H,21,25)
InChIKeyQFJNNVYOQUWLEL-UHFFFAOYSA-N
MW400.82 g/mol
LogP1.51
Rot. Bonds5

About 5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide

5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 20795806) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide
PubChem CID20795806
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide
SMILESCN(C)C(=O)c1c[nH]cc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1=O
InChIInChI=1S/C19H17ClN4O4/c1-23(2)17(26)12-8-21-9-13(16(12)25)22-15-14(20)18(27)24(19(15)28)10-11-6-4-3-5-7-11/h3-9,22H,10H2,1-2H3,(H,21,25)
InChIKeyQFJNNVYOQUWLEL-UHFFFAOYSA-N
XLogP1.51
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide (CID 20795806) is 5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide is CN(C)C(=O)c1c[nH]cc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1=O.
What is the InChIKey of 5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide?
The InChIKey is QFJNNVYOQUWLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-23(2)17(26)12-8-21-9-13(16(12)25)22-15-14(20)18(27)24(19(15)28)10-11-6-4-3-5-7-11/h3-9,22H,10H2,1-2H3,(H,21,25).
What are the key properties of 5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide?
5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide has a molecular weight of 400.82 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N,N-dimethyl-4-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 20795806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).